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Compound Detail

CHEMBL434567

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COC(=O)N1CC2(CC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CC=C(c2ccccc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL434567
Phase Preclinical
Structure Type MOL
InChI Key CKZHFOKQZRZCPF-ROUUACIJSA-N
11
Targets
20
Activities
1
Assay Types
3
PK Parameters
20
Publications
0
Known Names

Molecular Properties

413.5
MW (Da)
2.04
ALogP
5
HBA
2
HBD
99.2
PSA (Ų)
0.58
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H27N3O5
MW 413.47
Aromatic Rings 1
Heavy Atoms 30
NP-Likeness -0.02

Activity Summary

IC50 20 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Disintegrin and metalloproteinase domain-containing protein 17
CHEMBL3332
 IC50 7.85 7.85 14.0 2
Disintegrin and metalloproteinase domain-containing protein 17
CHEMBL3706
 IC50 7.85 6.925 14.0 2
Macrophage metalloelastase
CHEMBL4393
 IC50 7.77 7.77 17.0 1
Disintegrin and metalloproteinase domain-containing protein 10
CHEMBL5028
 IC50 7.66 7.5525 22.0 4
72 kDa type IV collagenase
CHEMBL333
 IC50 7.46 7.435 35.0 2
Receptor tyrosine-protein kinase erbB-2
CHEMBL1824
 IC50 7.17 7.17 68.0 1
Matrix metalloproteinase-9
CHEMBL321
 IC50 6.52 6.445 304.0 2
Matrix metalloproteinase-14
CHEMBL3869
 IC50 6.11 6.11 772.0 2
Disintegrin and metalloproteinase domain-containing protein 8
CHEMBL5665
 IC50 6.0 6.0 1000.0 1
Disintegrin and metalloproteinase domain-containing protein 33
CHEMBL6121
 IC50 5.99 5.99 1026.0 1
Stromelysin-1
CHEMBL283
 IC50 5.45 5.425 3560.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 1612.53 ng.hr.mL-1 Mus musculus
CL 6.667 mL.min-1.kg-1 Mus musculus
Cmax 7700.0 nM Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 14.0 nM 7.85 Inhibition of porcine spleen ADAM17 26192023
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 14.0 nM 7.85 Inhibition of porcine ADAM17 using (7-methoxycour-marin-4-yl)-acetyl-Pro-Leu-Ala... 34624823
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 14.0 nM 7.85 Inhibition of TACE 18790648
Macrophage metalloelastase IC50 = 17.0 nM 7.77 Inhibition of MMP12 18790648
Disintegrin and metalloproteinase domain-containing protein 10 IC50 = 22.0 nM 7.66 Inhibition of ADAM10 18790648
Disintegrin and metalloproteinase domain-containing protein 10 IC50 = 22.0 nM 7.66 Inhibition of human ADAM10 26192023
Disintegrin and metalloproteinase domain-containing protein 10 IC50 = 22.0 nM 7.66 Inhibition of human ADAM10 using (7-methoxycour-marin-4-yl)-acetyl-Pro-Leu-Ala-G... 34624823
72 kDa type IV collagenase IC50 = 35.0 nM 7.46 Inhibition of MMP2 18790648
72 kDa type IV collagenase IC50 = 39.0 nM 7.41 Inhibition of MMP2 17256836
Disintegrin and metalloproteinase domain-containing protein 10 IC50 = 59.0 nM 7.23 Inhibition of ADAM10 17256836
Receptor tyrosine-protein kinase erbB-2 IC50 = 68.0 nM 7.17 Inhibition of Her2 sheddase activity in BT474 cell line 17256836
Matrix metalloproteinase-9 IC50 = 304.0 nM 6.52 Inhibition of MMP9 18790648
Matrix metalloproteinase-9 IC50 = 428.0 nM 6.37 Inhibition of MMP9 17256836
Matrix metalloproteinase-14 IC50 = 772.0 nM 6.11 Inhibition of MMP14 18790648
Matrix metalloproteinase-14 IC50 = 772.0 nM 6.11 Inhibition of human MT1-MMP 26192023
Disintegrin and metalloproteinase domain-containing protein 8 IC50 = 1000.0 nM 6.0 Inhibition of ADAM8 18790648
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 1000.0 nM 6.0 Inhibition of ADAM17 in human A549 cells assessed as potentiation of gefitinib-m... 26192023
Disintegrin and metalloproteinase domain-containing protein 33 IC50 = 1026.0 nM 5.99 Inhibition of ADAM33 18790648
Stromelysin-1 IC50 = 3560.0 nM 5.45 Inhibition of MMP3 18790648
Stromelysin-1 IC50 = 4000.0 nM 5.4 Inhibition of MMP3 17256836

Literature References

PubMed DOI Target Context # Activities
17256836 10.1021/jm061344o Mus musculus 4
17256836 10.1021/jm061344o Receptor tyrosine-protein kinase erbB-2 3
26192023 10.1021/acs.jmedchem.5b00354 Disintegrin and metalloproteinase domain-containing protein 17 2
18790648 10.1016/j.bmc.2008.08.058 Matrix metalloproteinase-9 1
34624823 10.1016/j.ejmech.2021.113877 Disintegrin and metalloproteinase domain-containing protein 17 1
18790648 10.1016/j.bmc.2008.08.058 Disintegrin and metalloproteinase domain-containing protein 17 1
18790648 10.1016/j.bmc.2008.08.058 Disintegrin and metalloproteinase domain-containing protein 9 1
18790648 10.1016/j.bmc.2008.08.058 Matrilysin 1
18790648 10.1016/j.bmc.2008.08.058 Disintegrin and metalloproteinase domain-containing protein 8 1
18790648 10.1016/j.bmc.2008.08.058 Disintegrin and metalloproteinase domain-containing protein 10 1
18790648 10.1016/j.bmc.2008.08.058 Disintegrin and metalloproteinase domain-containing protein 33 1
18790648 10.1016/j.bmc.2008.08.058 Macrophage metalloelastase 1
18790648 10.1016/j.bmc.2008.08.058 Matrix metalloproteinase-14 1
18790648 10.1016/j.bmc.2008.08.058 Stromelysin-1 1
18790648 10.1016/j.bmc.2008.08.058 72 kDa type IV collagenase 1
18790648 10.1016/j.bmc.2008.08.058 Interstitial collagenase 1
17256836 10.1021/jm061344o Matrix metalloproteinase-9 1
17256836 10.1021/jm061344o Stromelysin-1 1
17256836 10.1021/jm061344o 72 kDa type IV collagenase 1
17256836 10.1021/jm061344o Interstitial collagenase 1

Data from ChEMBL 36 via Core Engine